LAMMPS (16 Mar 2018)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.airebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  60 atoms

replicate	    17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  1 by 1 by 1 MPI processor grid
  32640 atoms
  Time spent = 0.00154901 secs

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    airebo 3.0 1 1
pair_coeff	    * * CH.airebo C H

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.7
  ghost atom cutoff = 10.7
  binsize = 5.35, bins = 14 13 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair airebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300    -139299.7            0   -138034.03    7998.7287 
      10    161.33916   -138711.85            0   -138031.17    33242.273 
      20    208.59505   -138911.77            0   -138031.73   -3199.2371 
      30    139.73485   -138617.76            0   -138028.23    10890.529 
      40    142.15332   -138628.03            0    -138028.3    14614.022 
      50    114.21945   -138509.87            0   -138027.98    24700.885 
      60     164.9432   -138725.08            0   -138029.19    35135.722 
      70    162.14928   -138714.86            0   -138030.77    5666.4609 
      80    157.17575   -138694.81            0    -138031.7    19838.161 
      90    196.16354   -138859.65            0   -138032.05   -7942.9718 
     100    178.30378    -138783.8            0   -138031.55     31012.15 
Loop time of 60.9424 on 1 procs for 100 steps with 32640 atoms

Performance: 0.071 ns/day, 338.569 hours/ns, 1.641 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.299     | 55.299     | 55.299     |   0.0 | 90.74
Neigh   | 5.5777     | 5.5777     | 5.5777     |   0.0 |  9.15
Comm    | 0.027658   | 0.027658   | 0.027658   |   0.0 |  0.05
Output  | 0.0011463  | 0.0011463  | 0.0011463  |   0.0 |  0.00
Modify  | 0.024684   | 0.024684   | 0.024684   |   0.0 |  0.04
Other   |            | 0.012      |            |       |  0.02

Nlocal:    32640 ave 32640 max 32640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    48190 ave 48190 max 48190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.22179e+07 ave 2.22179e+07 max 2.22179e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22217870
Ave neighs/atom = 680.695
Neighbor list builds = 8
Dangerous builds = 0
Total wall time: 0:01:02
